4-carbamoyl-2-[2-({[(2R,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]butanoic acid

• ChemBase ID: 192928
• Molecular Formular: C28H39N3O6
• Molecular Mass: 513.62576
• Monoisotopic Mass: 513.28388598
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)O)CCC(=O)N)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: C[C@@]12CC/C(=N\OCC(=O)NC(C(=O)O)CCC(=O)N)/C=C2CCC2C1CC[C@]1(C2CC[C@]1(O)C#C)C
• InChI: InChI=1S/C28H39N3O6/c1-4-28(36)14-11-21-19-6-5-17-15-18(9-12-26(17,2)20(19)10-13-27(21,28)3)31-37-16-24(33)30-22(25(34)35)7-8-23(29)32/h1,15,19-22,36H,5-14,16H2,2-3H3,(H2,29,32)(H,30,33)(H,34,35)/t19?,20?,21?,22?,26-,27-,28+/m0/s1
• InChIKey: RKAXLDHTTPHZOB-SKBQEGAYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamoyl-2-[2-({[(2R,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]butanoic acid
• IUPAC Traditional name: 4-carbamoyl-2-[2-({[(2R,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]butanoic acid

Database IDs

• PubChem SID: 164248838
• PubChem CID: 16397953

CALCULATED PROPERTIES

• Acid pKa: 3.7877645
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.26165733
• LogD (pH = 7.4): -1.6740129
• Log P: 0.9976767
• Molar Refractivity: 136.1982 cm^3
• Polarizability: 53.08218 Å^3
• Polar Surface Area: 151.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Z/E Isomers
• Classification: Rare Derivatives of Natural Compounds